6KSM
Staphylococcus aureus lipase -Orlistat complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 132.510, 132.510, 248.243 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.180 - 2.230 |
| R-factor | 0.2275 |
| Rwork | 0.226 |
| R-free | 0.25860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ksi |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.603 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.370 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmeas | 0.125 | 2.573 |
| Number of reflections | 205262 | 32762 |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 99.7 | |
| Redundancy | 7.2 | |
| CC(1/2) | 0.999 | 0.424 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | 2.0M Sodium Formate, 0.1M Sodium Acetate pH4.5 |
